DFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface

Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/18884

Title:	DFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface
Authors:	Maldonado, F. Stashans, A.
Keywords:	Density functional theory
metadata.dc.date.available:	2017-06-16T22:02:32Z
Issue Date:	1-May-2016
Publisher:	Surface Science
Abstract:	Density functional theory has been used to predict properties of hydrogen sulphide, H2S, adsorption on the ?-Cr2O3 (0001) surface. Five energetically most favourable adsorption configurations have been selected for the study. Our work reveals adsorption geometries as well as discusses electronic and magnetic properties of the adsorbate on chromium oxide surface. It is shown that two different adsorption types, namely molecular adsorption and dissociative adsorption, can take place leading to two sets of adsorption energies. The most favourable arrangement is found to correspond to the case of dissociative adsorption with molecular hydrogen forming OH group at the ?-Cr2O3 (0001) surface. © 2016 Elsevier B.V. All rights reserved.
metadata.dc.identifier.other:	10.1016/j.susc.2015.12.033
URI:	http://dspace.utpl.edu.ec/handle/123456789/18884
ISBN:	396028
Other Identifiers:	10.1016/j.susc.2015.12.033
Other Identifiers:	10.1016/j.susc.2015.12.033
metadata.dc.language:	Inglés
metadata.dc.type:	Article
Appears in Collections:	Artículos de revistas Científicas

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